ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

C13H21N3 — CID 162735579

IUPACethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\c1nncn1C=C)C(C)C.CC
InChIInChI=1S/C11H15N3.C2H6/c1-5-10(9(3)4)7-11-13-12-8-14(11)6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-7+;
InChIKeyWVRYGLDXIJAMIS-HCUGZAAXSA-N
MW219.33 g/mol
LogP3.63
Rot. Bonds4

About ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 162735579) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID162735579
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Nameethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\c1nncn1C=C)C(C)C.CC
InChIInChI=1S/C11H15N3.C2H6/c1-5-10(9(3)4)7-11-13-12-8-14(11)6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-7+;
InChIKeyWVRYGLDXIJAMIS-HCUGZAAXSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[2-[(E)-(2,5-dimethyl-1,2,4-triazol-3-yl)iminomethyl]cyclopenta-2,4-dien-1-ylidene]-N,N-dimethylmethanamine
CID 11128512
13-Methyl-4,5,7,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10-pentaene
CID 57209093
CID 59806670
CID 59806670
CID 59806673
CID 59806673
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
5aH-[1,2,4]triazolo[3,4-c][1,4]benzodiazepine
CID 123744564
4-(4-methylpent-1-en-2-yl)-3-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 131974317
3,4-bis[(Z)-prop-1-enyl]-1,2,4-triazole
CID 132156357
3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]-1,2,4-triazole
CID 132185214

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (CID 162735579) is ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is C=C/C(=C\c1nncn1C=C)C(C)C.CC.
What is the InChIKey of ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is WVRYGLDXIJAMIS-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H15N3.C2H6/c1-5-10(9(3)4)7-11-13-12-8-14(11)6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b10-7+;.
What are the key properties of ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 219.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 162735579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).